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ScientificNameLabel
cimiracemoside E
PHCD compound ID : 4238
Chemical Names :
cimiracemoside E
Molecular Formula : C37H58O10
Molecular Weight : 662.402998
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@H](C(O)(C)C)[C@H]1C[C@@H](C)[C@H]2[C@@H](O1)C(=O)[C@@]1([C@]2(C)CC[C@@]23[C@H]1CC[C@@H]1[C@]3(C2)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C
InChi : InChI=1S/C37H58O10/c1-18-15-21(30(33(5,6)43)45-19(2)38)46-28-25(18)34(7)13-14-37-17-36(37)12-11-24(47-31-27(41)26(40)20(39)16-44-31)32(3,4)22(36)9-10-23(37)35(34,8)29(28)42/h18,20-28,30-31,39-41,43H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28-,30+,31+,34-,35-,36-,37+/m1/s1
InChi Key : InChIKey=LCIQFCBYTOZSAR-BJSURHQRSA-N
PubChem ID : 21606550
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.421969
Hydrogen bond donor count : 4 Electric dipole moment : 3.658
XLogP : 5.346 VDW volume : 644.642029
Molecular weight : 662.402998 HOMO-LUMO gap : 10.367000
Herb list :
Refrences & Litretures:
  
610.      Journal:'J. Agric. Food Chem'      Year:'2005'      Volume:'53'      Page:'1379'      DOI:'10.1021/jf048300d'      Title:'LC/TIS-MS Fingerprint Profiling of Cimicifuga Species and Analysis of 23-Epi-26-deoxyactein in Cimicifuga racemosa Commercial Products'
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